[(E,2R,3R)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl] (2R)-2-methoxy-2-phenylacetate
| Internal ID | 3c2b8ead-be28-4a49-b581-211bf41ec788 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | [(E,2R,3R)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl] (2R)-2-methoxy-2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H35ClO9/c1-16(18(3)40-30(36)27(38-6)20-10-8-7-9-11-20)12-13-21-14-22-23(15-39-21)24-25-29(35)41-19(4)17(2)32(25,37)42-31(24,5)28(34)26(22)33/h7-19,24-25,27,37H,1-6H3/b13-12+/t16-,17-,18-,19-,24-,25+,27-,31+,32-/m1/s1 |
| InChI Key | YGYZBXBBPDYHSJ-KFOJJOCHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H35ClO9 |
| Molecular Weight | 599.10 g/mol |
| Exact Mass | 598.1969604 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(E,2R,3R)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl] (2R)-2-methoxy-2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/ca46e4d0-8411-11ee-aa57-e12b370534ae.jpg "2D Structure of [(E,2R,3R)-5-[(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-9,16-dioxo-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-trien-5-yl]-3-methylpent-4-en-2-yl] (2R)-2-methoxy-2-phenylacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.03% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.19% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.99% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.62% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.40% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 83.38% | 89.76% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.08% | 96.61% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.98% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.74% | 86.92% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.59% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.12% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.11% | 89.44% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.09% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.02% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162913926 |
| LOTUS | LTS0203610 |
| wikiData | Q105348315 |